<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.11537"
                        y3="0.57524"
                        z3="-1.13251"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48024"
                        y3="-0.38108"
                        z3="0.46899"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.13445"
                        y3="-0.17393"
                        z3="0.84966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.71738"
                        y3="0.06597"
                        z3="-0.24732"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2231"
                        y3="-0.09829"
                        z3="0.35358"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77036"
                        y3="1.15949"
                        z3="0.01003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.00741"
                        y3="-1.27319"
                        z3="0.27415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.15301"
                        y3="1.45821"
                        z3="0.22382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.80935"
                        y3="-0.97907"
                        z3="-0.00182"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22762"
                        y3="0.05217"
                        z3="-0.03624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.11401"
                        y3="1.22266"
                        z3="-0.39258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3474"
                        y3="-1.17224"
                        z3="-0.12052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.89509"
                        y3="0.06912"
                        z3="-0.45242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.94973"
                        y3="2.40314"
                        z3="0.05493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.43075"
                        y3="-2.61325"
                        z3="0.60292"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.46909"
                        y3="0.10759"
                        z3="-1.34545"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.59315"
                        y3="-0.52298"
                        z3="1.46973"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25821"
                        y3="-0.85842"
                        z3="1.59862"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.05294"
                        y3="1.78841"
                        z3="-0.30748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.37731"
                        y3="1.4901"
                        z3="1.29409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.37146"
                        y3="2.20327"
                        z3="0.02401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.47187"
                        y3="-1.9822"
                        z3="-0.2936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.70338"
                        y3="-0.75006"
                        z3="-0.59361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.11733"
                        y3="-1.02777"
                        z3="1.04768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54767"
                        y3="2.18363"
                        z3="-0.66317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.96385"
                        y3="-2.06663"
                        z3="-0.17839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.93672"
                        y3="0.13497"
                        z3="-0.76375"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.41247"
                        y3="2.50204"
                        z3="1.00829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.17969"
                        y3="2.3723"
                        z3="-0.74218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.53984"
                        y3="3.31389"
                        z3="-0.09284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.10185"
                        y3="-3.43458"
                        z3="0.31375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.24636"
                        y3="-2.72203"
                        z3="1.67993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.48315"
                        y3="-2.78769"
                        z3="0.07186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C12H18N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25380.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000295068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 4 10 17 5 10 18 8 9 16 6 7 11 14 12 15 19 20 21 22 23 24 13 25 13 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2198 1.4978 1.4185 1.017 1.4473 1.4251 1.0221 1.533 1.5313 1.1266 1.414 1.4149 1.4041 1.4907 1.4005 1.4955 1.096 1.094 1.0981 1.0979 1.0963 1.0948 1.3944 1.0885 1.3968 1.0878 1.0892 1.0988 1.1087 1.0952 1.0993 1.0981 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 10 5 5 10 2 2 2 8 8 9 3 3 6 5 5 11 5 5 12 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 6 6 13 7 7 13 11 11 12 6 6 6 28 28 29 7 7 7 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 17 17 10 18 18 8 9 16 9 16 16 6 7 7 11 14 14 12 15 15 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 13 25 25 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">117.8975 114.8666 119.4152 119.876 113.5602 117.9609 111.0267 107.9771 107.1657 111.5853 109.1862 109.7941 119.5231 119.722 120.6939 118.6878 121.4472 119.8622 119.0999 121.1988 119.7013 110.9758 112.6692 110.979 107.2847 106.9641 107.7075 111.2082 110.6358 112.6215 107.3416 107.4936 107.2979 122.1632 123.7876 114.0486 120.7395 119.4892 119.7711 120.4084 119.8624 119.7266 120.3559 119.866 119.7776 111.74 109.7233 113.1462 106.6604 107.7983 107.4785 112.1014 111.6627 111.5975 106.6479 106.2819 108.2466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 10 17 17 17 4 4 17 17 10 10 18 18 5 5 18 18 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 7 7 3 3 6 6 5 5 14 14 5 5 5 11 11 11 5 5 15 15 5 5 5 12 12 12 6 6 25 25 7 7 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 4 4 4 10 10 10 10 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">8 9 16 8 9 16 1 3 1 3 6 7 6 7 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 14 11 14 12 15 12 15 13 25 13 25 28 29 30 28 29 30 13 26 13 26 31 32 33 31 32 33 12 27 12 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-84.0955 153.2831 35.0637 64.9833 -57.6381 -175.8575 -12.3497 167.3681 -159.9911 19.7267 71.3932 -111.4275 -141.4237 35.7555 -15.7001 164.5874 -161.4758 18.8117 179.4744 -60.1958 60.6801 -60.0168 60.313 -178.8112 61.5346 -178.1356 -57.2598 -54.7995 -173.9938 65.9314 -177.0784 63.7274 -56.3475 61.723 -57.4713 -177.5461 176.2104 -4.3947 -0.9408 178.4541 -175.6639 4.351 1.4817 -178.5034 -0.0336 179.7957 -179.4384 0.391 49.6362 -68.4531 171.5298 -130.9759 110.9348 -9.0823 -1.0527 179.5288 178.9327 -0.4859 169.2658 -71.1301 50.174 -10.7193 108.8849 -129.811 0.4577 -179.8124 -179.3711 0.3588 0.0962 -179.634 179.5155 -0.2146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7332 LenP2D= 24092.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 186 RedAO= T EigKep= 5.55D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00214 0.00331 0.00345 0.00387 0.00552 0.00854 0.01085 0.01213 0.01421 0.01502 0.01511 0.01715 0.01967 0.02025 0.02095 0.02107 0.02141 0.02155 0.03072 0.03849 0.04641 0.05467 0.05521 0.05586 0.05628 0.05648 0.05974 0.07050 0.07237 0.07277 0.07381 0.14701 0.15682 0.15759 0.15926 0.15986 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16015 0.16031 0.16044 0.16132 0.16985 0.17976 0.21786 0.22086 0.22479 0.23560 0.24704 0.24961 0.25100 0.25311 0.25772 0.28933 0.29401 0.31467 0.31667 0.32596 0.33023 0.33381 0.33665 0.33745 0.33828 0.33867 0.33907 0.33954 0.34112 0.34200 0.34225 0.34314 0.34386 0.34956 0.34990 0.35068 0.35744 0.38412 0.40204 0.41037 0.42809 0.43417 0.44007 0.44697 0.45248 0.46058 0.48122 0.51085 0.78280</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.87535703D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00102720 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.39421 2.79673 2.64003 1.93184 2.71014 2.67080 1.93267 2.92509 2.91375 2.08809 2.69560 2.69989 2.67889 2.86155 2.67163 2.87188 2.08956 2.09167 2.08514 2.08693 2.08685 2.09423 2.66527 2.07205 2.66800 2.07202 2.07032 2.09093 2.08862 2.08537 2.08410 2.09812 2.09081 2.11362 2.05037 2.09140 2.18893 2.02198 2.03108 1.94433 1.91123 1.84449 1.95843 1.88669 1.91493 2.11283 2.05445 2.11475 2.05949 2.12989 2.09361 2.07507 2.10647 2.10159 1.93058 1.93715 1.91943 1.88673 1.88982 1.89901 1.93857 1.92428 1.94047 1.89149 1.89296 1.87411 2.14564 2.16474 1.97267 2.12153 2.06980 2.09171 2.10736 2.07951 2.09618 2.08775 2.09761 2.09780 1.94140 1.93093 1.93429 1.86101 1.89273 1.90139 1.93159 1.96365 1.94447 1.86322 1.88425 1.87264 -1.47041 2.63602 0.57457 1.41959 -0.75716 -2.81862 0.00561 -3.11834 -2.87855 0.28068 0.97896 -2.21371 -2.47957 0.61095 0.07925 -3.08021 -2.74394 0.37978 3.07670 -1.11224 0.99006 -1.05645 1.03780 3.14010 1.05751 -3.13143 -1.02913 -1.00505 -3.10204 1.10465 3.10960 1.01260 -1.06389 1.01197 -1.08503 3.12167 3.11619 -0.00451 0.02744 -3.09325 -3.09919 0.05304 -0.00874 -3.13969 -0.02370 3.13634 3.09745 -0.02569 0.73535 -1.32968 2.84247 -2.38495 1.83321 -0.27783 -0.01466 -3.13925 3.11632 -0.00827 3.01637 -1.18407 0.91974 -0.11442 1.96833 -2.21105 0.00116 -3.13330 3.12408 -0.01039 0.01852 -3.13019 -3.14024 -0.00577</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00009 0.00007 0.00006 0.00004 -0.00003 0.00008 0.00003 0.00003 0.00001 0.00016 -0.00006 -0.00011 -0.00008 0.00005 -0.00010 -0.00007 -0.00010 -0.00007 -0.00011 -0.00010 -0.00009 -0.00010 -0.00014 -0.00005 -0.00013 -0.00006 -0.00005 -0.00013 -0.00002 -0.00008 -0.00007 -0.00010 -0.00006 -0.00010 -0.00005 -0.00034 -0.00009 0.00013 -0.00029 0.00003 -0.00015 0.00005 0.00004 0.00002 0.00001 -0.00011 0.00007 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00008 -0.00004 -0.00004 -0.00006 0.00009 0.00013 -0.00006 -0.00004 0.00001 0.00013 -0.00001 -0.00001 0.00005 -0.00007 0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00012 -0.00009 -0.00007 0.00020 0.00007 0.00002 0.00000 -0.00013 -0.00010 0.00008 0.00010 0.00006 0.00118 0.00121 0.00125 -0.00109 -0.00106 -0.00102 -0.00099 -0.00046 0.00129 0.00182 0.00055 0.00059 -0.00044 -0.00039 -0.00010 -0.00064 0.00082 0.00028 -0.00006 -0.00021 -0.00009 -0.00020 -0.00035 -0.00024 -0.00015 -0.00030 -0.00018 -0.00008 -0.00017 -0.00013 -0.00004 -0.00013 -0.00009 -0.00010 -0.00019 -0.00015 0.00025 0.00032 0.00021 0.00027 -0.00024 -0.00015 -0.00020 -0.00011 -0.00003 -0.00007 -0.00009 -0.00013 -0.00100 -0.00111 -0.00103 -0.00093 -0.00104 -0.00097 0.00001 0.00003 -0.00008 -0.00006 0.00162 0.00164 0.00155 0.00172 0.00173 0.00164 -0.00016 -0.00009 -0.00011 -0.00004 0.00017 0.00010 0.00015 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00015 -0.00003 0.00002 -0.00001 -0.00006 0.00006 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00004 0.00002 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00008 -0.00010 -0.00003 0.00005 0.00005 0.00004 0.00005 -0.00009 -0.00001 -0.00001 0.00001 0.00008 -0.00007 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00007 0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00014 0.00005 0.00008 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00010 -0.00001 0.00007 0.00003 0.00003 -0.00002 0.00008 -0.00007 0.00003 0.00006 -0.00008 -0.00073 -0.00078 -0.00077 -0.00162 -0.00167 -0.00166 0.00019 0.00011 0.00109 0.00101 -0.00083 -0.00030 -0.00053 0.00000 0.00019 0.00027 -0.00010 -0.00002 -0.00011 -0.00013 -0.00009 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 0.00000 -0.00016 -0.00020 -0.00024 -0.00024 -0.00028 -0.00032 -0.00024 -0.00027 -0.00031 0.00061 0.00038 0.00006 -0.00016 -0.00058 -0.00038 -0.00005 0.00015 -0.00014 0.00002 0.00007 0.00023 -0.00023 -0.00025 -0.00022 -0.00046 -0.00047 -0.00044 0.00012 -0.00003 -0.00008 -0.00022 0.00138 0.00146 0.00137 0.00158 0.00166 0.00157 0.00022 0.00010 0.00006 -0.00006 -0.00020 -0.00009 -0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00015 0.00002 0.00005 0.00004 -0.00004 -0.00007 0.00001 0.00005 0.00000 0.00010 -0.00001 -0.00016 -0.00009 0.00003 -0.00007 -0.00005 -0.00008 -0.00005 -0.00008 -0.00009 -0.00006 -0.00007 -0.00010 -0.00003 -0.00007 -0.00004 -0.00004 -0.00011 -0.00004 -0.00004 -0.00006 -0.00010 -0.00004 -0.00013 -0.00013 -0.00044 -0.00011 0.00018 -0.00024 0.00008 -0.00010 -0.00004 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00001 0.00003 -0.00003 -0.00006 0.00000 0.00006 -0.00011 0.00000 -0.00007 -0.00008 0.00010 0.00016 -0.00013 -0.00002 -0.00001 0.00018 -0.00002 0.00002 -0.00008 -0.00002 0.00009 -0.00008 0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00003 -0.00004 -0.00015 -0.00019 -0.00008 0.00027 0.00010 0.00006 -0.00002 -0.00005 -0.00017 0.00011 0.00016 -0.00002 0.00045 0.00043 0.00048 -0.00271 -0.00273 -0.00268 -0.00080 -0.00035 0.00239 0.00284 -0.00028 0.00029 -0.00097 -0.00040 0.00009 -0.00037 0.00071 0.00026 -0.00017 -0.00034 -0.00018 -0.00023 -0.00040 -0.00024 -0.00017 -0.00034 -0.00018 -0.00024 -0.00036 -0.00037 -0.00028 -0.00041 -0.00041 -0.00034 -0.00046 -0.00046 0.00086 0.00070 0.00027 0.00011 -0.00082 -0.00053 -0.00025 0.00004 -0.00017 -0.00006 -0.00001 0.00010 -0.00123 -0.00135 -0.00125 -0.00139 -0.00152 -0.00141 0.00013 0.00001 -0.00015 -0.00028 0.00300 0.00310 0.00293 0.00330 0.00339 0.00322 0.00006 0.00001 -0.00006 -0.00010 -0.00004 0.00001 0.00009 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.39436 2.79675 2.64008 1.93188 2.71010 2.67074 1.93268 2.92514 2.91375 2.08819 2.69559 2.69973 2.67879 2.86159 2.67156 2.87183 2.08949 2.09162 2.08506 2.08684 2.08679 2.09416 2.66517 2.07203 2.66793 2.07198 2.07028 2.09082 2.08859 2.08533 2.08403 2.09802 2.09077 2.11349 2.05024 2.09096 2.18881 2.02215 2.03084 1.94441 1.91113 1.84445 1.95846 1.88671 1.91496 2.11281 2.05445 2.11480 2.05950 2.12992 2.09358 2.07501 2.10647 2.10165 1.93047 1.93716 1.91936 1.88665 1.88992 1.89917 1.93844 1.92426 1.94046 1.89167 1.89294 1.87414 2.14556 2.16472 1.97276 2.12145 2.06990 2.09168 2.10737 2.07953 2.09616 2.08782 2.09758 2.09776 1.94125 1.93074 1.93421 1.86128 1.89284 1.90144 1.93158 1.96360 1.94430 1.86333 1.88440 1.87262 -1.46996 2.63645 0.57504 1.41688 -0.75989 -2.82130 0.00481 -3.11869 -2.87616 0.28352 0.97868 -2.21342 -2.48054 0.61055 0.07933 -3.08058 -2.74323 0.38004 3.07653 -1.11258 0.98988 -1.05668 1.03740 3.13986 1.05734 -3.13177 -1.02931 -1.00529 -3.10241 1.10428 3.10932 1.01220 -1.06430 1.01163 -1.08549 3.12120 3.11705 -0.00381 0.02771 -3.09314 -3.10001 0.05251 -0.00899 -3.13965 -0.02386 3.13629 3.09744 -0.02559 0.73412 -1.33103 2.84122 -2.38634 1.83169 -0.27924 -0.01453 -3.13924 3.11616 -0.00855 3.01937 -1.18097 0.92267 -0.11112 1.97172 -2.20783 0.00122 -3.13329 3.12403 -0.01049 0.01849 -3.13019 -3.14015 -0.00564</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000014 0.006082 0.001028</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.773781e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 4 10 17 5 10 18 8 9 16 6 7 11 14 12 15 19 20 21 22 23 24 13 25 13 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.267 1.48 1.397 1.0223 1.4341 1.4133 1.0227 1.5479 1.5419 1.105 1.4264 1.4287 1.4176 1.5143 1.4138 1.5197 1.1057 1.1069 1.1034 1.1044 1.1043 1.1082 1.4104 1.0965 1.4118 1.0965 1.0956 1.1065 1.1053 1.1035 1.1029 1.1103 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 10 5 5 10 2 2 2 8 8 9 3 3 6 5 5 11 5 5 12 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 6 6 13 7 7 13 11 11 12 6 6 6 28 28 29 7 7 7 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 17 17 10 18 18 8 9 16 9 16 16 6 7 7 11 14 14 12 15 15 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 13 25 25 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">121.1012 117.4778 119.8285 125.4163 115.8507 116.3722 111.4019 109.5054 105.6815 112.2098 108.0996 109.7176 121.0565 117.711 121.1663 118.0002 122.0339 119.9551 118.8926 120.6921 120.4124 110.614 110.9907 109.9754 108.1015 108.2786 108.8053 111.0719 110.2533 111.1808 108.3744 108.4587 107.3789 122.9361 124.0302 113.0254 121.5547 118.5909 119.846 120.743 119.1474 120.1024 119.6194 120.1841 120.1952 111.2339 110.6341 110.8267 106.6279 108.4455 108.9415 110.6722 112.509 111.41 106.7546 107.9593 107.2945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 10 17 17 17 4 4 17 17 10 10 18 18 5 5 18 18 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 3 3 7 7 3 3 6 6 5 5 14 14 5 5 5 11 11 11 5 5 15 15 5 5 5 12 12 12 6 6 25 25 7 7 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 4 4 4 10 10 10 10 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">8 9 16 8 9 16 1 3 1 3 6 7 6 7 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 14 11 14 12 15 12 15 13 25 13 25 28 29 30 28 29 30 13 26 13 26 31 32 33 31 32 33 12 27 12 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-84.2484 151.0329 32.9202 81.3364 -43.3823 -161.4951 0.3216 -178.6675 -164.9289 16.0819 56.0905 -126.836 -142.0687 35.0048 4.5404 -176.4833 -157.2164 21.7599 176.2818 -63.7266 56.7263 -60.53 59.4616 179.9144 60.5906 -179.4178 -58.965 -57.5851 -177.734 63.2917 178.1669 58.018 -60.9563 57.9815 -62.1674 178.8583 178.5445 -0.2583 1.5725 -177.2303 -177.5707 3.0392 -0.5006 -179.8907 -1.3577 179.6992 177.4709 -1.4722 42.1323 -76.1849 162.8616 -136.6477 105.0352 -15.9183 -0.84 -179.8656 178.552 -0.4737 172.8252 -67.8423 52.6973 -6.5557 112.7768 -126.6836 0.0667 -179.5251 178.9968 -0.595 1.0613 -179.3469 -179.9224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.115373"
                                 y3="0.575244"
                                 z3="-1.132507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.480235"
                                 y3="-0.381083"
                                 z3="0.46899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.134452"
                                 y3="-0.173933"
                                 z3="0.849664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.717378"
                                 y3="0.065973"
                                 z3="-0.247316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.223097"
                                 y3="-0.098287"
                                 z3="0.353581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.770359"
                                 y3="1.159494"
                                 z3="0.010034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.007414"
                                 y3="-1.27319"
                                 z3="0.274153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.153008"
                                 y3="1.458206"
                                 z3="0.223822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.809349"
                                 y3="-0.979068"
                                 z3="-0.001815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227616"
                                 y3="0.052171"
                                 z3="-0.036241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.11401"
                                 y3="1.222658"
                                 z3="-0.392584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.347404"
                                 y3="-1.172238"
                                 z3="-0.120518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.89509"
                                 y3="0.069122"
                                 z3="-0.45242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.949725"
                                 y3="2.403143"
                                 z3="0.054927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.430752"
                                 y3="-2.613254"
                                 z3="0.602923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.46909"
                                 y3="0.107591"
                                 z3="-1.34545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.593152"
                                 y3="-0.522979"
                                 z3="1.469729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.258205"
                                 y3="-0.858419"
                                 z3="1.59862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.052942"
                                 y3="1.788412"
                                 z3="-0.307478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.377309"
                                 y3="1.490098"
                                 z3="1.294089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.371463"
                                 y3="2.20327"
                                 z3="0.024011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.471868"
                                 y3="-1.982198"
                                 z3="-0.293603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.703376"
                                 y3="-0.750063"
                                 z3="-0.593607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.117325"
                                 y3="-1.027768"
                                 z3="1.047682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.547666"
                                 y3="2.183633"
                                 z3="-0.663165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.963847"
                                 y3="-2.066625"
                                 z3="-0.178389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.936716"
                                 y3="0.134965"
                                 z3="-0.763754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.412467"
                                 y3="2.502038"
                                 z3="1.008286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.179694"
                                 y3="2.372296"
                                 z3="-0.742175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.539835"
                                 y3="3.31389"
                                 z3="-0.092836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.10185"
                                 y3="-3.434579"
                                 z3="0.313754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.246363"
                                 y3="-2.722027"
                                 z3="1.679934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.483152"
                                 y3="-2.78769"
                                 z3="0.071858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.311320 0.000000 2.335053 2.385481 0.000000 2.795237 1.497824 3.754767 0.000000 2.851411 3.715906 1.447329 4.979594 0.000000 3.158195 4.544400 2.472107 5.601542 1.414049 0.000000 3.891940 4.579608 2.475312 5.902417 1.414871 2.458436 0.000000 3.441871 2.498252 4.382277 1.532990 5.598394 5.934746 6.738980 0.000000 4.164110 2.450309 4.819535 1.531268 6.106757 6.918536 6.828684 2.534167 0.000000 1.219837 1.418458 1.425117 2.498731 2.486080 3.196273 3.509750 3.256146 3.727392 0.000000 4.342155 5.883016 3.747820 6.930143 2.424296 1.404097 2.810400 7.296916 8.232856 4.510736 0.000000 4.898387 5.910569 3.749825 7.173590 2.427101 2.817994 1.400546 7.955752 8.159903 4.736780 2.421574 0.000000 5.081675 6.457279 4.241663 7.615231 2.795927 2.432541 2.427556 8.195044 8.778895 5.139612 1.394386 1.396816 0.000000 3.002640 4.437115 2.906608 5.228342 2.533985 1.490677 3.831735 5.192236 6.679035 3.205650 2.505582 4.308479 3.792127 0.000000 4.434071 4.505146 2.908785 5.865527 2.535814 3.834120 1.495460 6.920902 6.478822 3.818369 4.305649 2.504685 3.792341 5.069115 0.000000 2.409155 2.123400 4.002198 1.126622 4.994568 5.513226 5.875523 2.180486 2.186888 2.596402 6.744519 7.042941 7.418230 5.172672 5.933600 0.000000 3.187720 1.017037 2.559594 2.135180 3.998738 4.899148 4.812216 2.812566 2.699072 2.112684 6.251972 6.183901 6.792829 4.807893 4.616536 3.014982 0.000000 3.201434 2.537978 1.022140 4.028382 2.078985 3.272713 2.656930 4.735643 4.825853 2.107535 4.434818 4.006786 4.724083 3.805242 2.631242 4.462119 2.362437 0.000000 4.202011 3.453756 5.420454 2.180401 6.586752 6.859576 7.717534 1.095991 2.794944 4.209658 8.186967 8.908772 9.112861 6.044935 7.889346 2.532021 3.814651 5.799002 0.000000 4.167200 2.789444 4.579121 2.199902 5.896785 6.289032 7.031409 1.093983 2.821845 3.709175 7.683505 8.292185 8.573334 5.544949 7.144843 3.115021 2.695653 4.751346 1.763658 0.000000 3.012963 2.769688 4.100126 2.182044 5.149346 5.246713 6.409420 1.098115 3.492200 3.037587 6.572405 7.520513 7.588436 4.325918 6.826076 2.505359 3.182499 4.641735 1.763339 1.770152 0.000000 4.302363 2.666781 4.836327 2.183209 6.033290 6.994843 6.542640 3.493677 1.097863 3.837976 8.235681 7.863015 8.616213 6.981859 6.003575 2.545420 2.961120 4.753771 3.815146 3.819234 4.339345 0.000000 4.805895 3.413780 5.781684 2.174861 7.021254 7.737409 7.777079 2.819270 1.096333 4.581120 9.037607 9.072963 9.634394 7.391012 7.469869 2.508560 3.739307 5.870902 2.636056 3.215614 3.813325 1.767702 0.000000 4.830993 2.776208 5.059374 2.198441 6.445670 7.300755 7.170808 2.790828 1.094836 4.179832 8.654112 8.546180 9.202016 7.040299 6.751954 3.119743 2.608522 4.893185 3.125936 2.635904 3.812551 1.768219 1.764768 0.000000 4.954910 6.647942 4.626528 7.578805 3.412412 2.158907 3.898790 7.785459 8.959897 5.266828 1.088460 3.405355 2.153201 2.704281 5.393925 7.349172 7.041636 5.371630 8.617028 8.192500 6.953197 9.044537 9.705318 9.397987 0.000000 5.804161 6.692260 4.629820 7.972073 3.416000 3.905731 2.159158 8.858304 8.842111 5.608992 3.404040 1.087786 2.154353 5.396128 2.706626 7.831845 6.934938 4.737430 9.807164 9.186586 8.489979 8.436924 9.765293 9.222264 4.298012 0.000000 6.079277 7.536387 5.330599 8.669764 3.885075 3.416756 3.411885 9.238471 9.839075 6.207666 2.154785 2.156025 1.089151 4.659503 4.659646 8.425954 7.881640 5.792653 10.135844 9.634426 8.597924 9.655303 10.678192 10.281877 2.477220 2.477120 0.000000 3.260341 4.119582 2.735891 4.956467 2.801330 2.154716 4.163551 4.748529 6.356553 3.127740 3.301149 4.836151 4.492372 1.098781 5.231389 5.132245 4.289219 3.477207 5.666674 4.903841 3.921248 6.757220 7.109554 6.560464 3.567156 5.907045 5.404812 0.000000 2.249212 4.015375 3.019258 4.555346 2.897094 2.137036 4.202743 4.532220 6.055603 2.803898 3.170819 4.794222 4.380951 1.108725 5.313205 4.336641 4.578626 4.013552 5.283026 5.068621 3.636802 6.387477 6.661960 6.543885 3.374177 5.860178 5.256936 1.770630 0.000000 3.953635 5.489029 3.982016 6.181514 3.455801 2.169135 4.625431 5.996023 7.664849 4.277943 2.634602 4.836674 4.025549 1.095228 5.968837 6.077724 5.851902 4.847900 6.770367 6.345264 5.036663 8.014326 8.320492 8.029231 2.373635 5.901957 4.700478 1.772719 1.777139 0.000000 5.340494 5.508488 3.989995 6.814109 3.450310 4.616020 2.163813 7.941705 7.341239 4.833763 4.818012 2.618813 4.009820 5.955953 1.099348 6.807004 5.644177 3.722545 8.880125 8.197134 7.862980 6.759590 8.303703 7.645121 5.882947 2.362316 4.683923 6.211265 6.207211 6.784026 0.000000 4.935546 4.564421 3.014761 6.010488 2.940028 4.257857 2.157440 6.981964 6.522103 4.094143 4.831560 3.171411 4.399227 5.384794 1.098082 6.276558 4.429658 2.396533 7.998444 7.036800 6.951615 6.094289 7.573408 6.615647 5.903525 3.356730 5.268085 5.332668 5.740777 6.297709 1.762395 0.000000 3.913451 3.838116 2.796094 5.088194 2.803529 4.152227 2.158242 6.288458 5.593488 3.317111 4.818715 3.294030 4.480799 5.211787 1.100183 5.100160 4.067752 2.569572 7.192562 6.589188 6.306348 5.033349 6.547358 5.951042 5.886048 3.563397 5.392068 5.372440 5.232609 6.194593 1.759876 1.781211 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2572775 0.3125824 0.2644708</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.93148 -9.90654 -9.90142 -9.89173 -9.89031 -9.88961 -9.88696 -9.88529 -9.88170 -9.86674 -0.97445 -0.85422 -0.82995 -0.76929 -0.70930 -0.70358 -0.67417 -0.62489 -0.62338 -0.60609 -0.56405 -0.53046 -0.52606 -0.51357 -0.49601 -0.46173 -0.42385 -0.42141 -0.40551 -0.39645 -0.38784 -0.38059 -0.37117 -0.36143 -0.35549 -0.35378 -0.35011 -0.34512 -0.34291 -0.32866 -0.31840 -0.30592 -0.29903 -0.29700 -0.29516 -0.29189 -0.23936 -0.22080 -0.20599 -0.20469 -0.19131</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.02641 -0.01943 0.01150 0.04310 0.07757 0.09737 0.10301 0.10840 0.11079 0.11870 0.11991 0.12782 0.13211 0.14558 0.14865 0.15106 0.16265 0.16483 0.16608 0.17439 0.17823 0.18169 0.18769 0.19176 0.19305 0.19770 0.20965 0.21616 0.22067 0.23938 0.25030 0.25571 0.26135 0.26913 0.27761 0.28368 0.28408 0.29495 0.29683 0.31505 0.32565 0.32836 0.33138 0.33593 0.35711 0.36056 0.36787 0.36952 0.39281 0.39915 0.40314 0.40630 0.40807 0.41053 0.42274 0.42668 0.44277 0.44794 0.45805 0.46073 0.47005 0.49082 0.49209 0.53351 0.53735 0.55053 0.56684 0.57804 0.61066 0.62937 0.64364 0.65896 0.67996 0.70112 0.71328 0.71887 0.74948 0.78511 0.81216 0.81677 0.83223 0.85429 0.88403 0.89224 0.91886 0.93315 0.95175 0.96327 0.97609 0.98588 1.01283 1.01802 1.04515 1.05106 1.06770 1.08338 1.08708 1.09728 1.11358 1.12449 1.12865 1.13470 1.16849 1.18987 1.20111 1.21353 1.25840 1.27032 1.28629 1.29861 1.36369 1.45803 1.47798 1.50060 1.73081 22.31777 22.42901 22.51372 22.56596 22.60948 22.63522 22.63794 22.64609 22.66656 22.70883 22.71583 22.82446 31.49917 31.52815 41.57617</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.72647 -14.02080 -14.01097 -10.01840 -9.93864 -9.93148 -9.90654 -9.90142 -9.89173 -9.89031 -9.88961 -9.88696 -9.88529 -9.88170 -9.86674 -0.97445 -0.85422 -0.82995 -0.76929 -0.70930 -0.70358 -0.67417 -0.62489 -0.62338 -0.60609 -0.56405 -0.53046 -0.52606 -0.51357 -0.49601 -0.46173 -0.42385 -0.42141 -0.40551 -0.39645 -0.38784 -0.38059 -0.37117 -0.36143 -0.35549 -0.35378 -0.35011 -0.34512 -0.34291 -0.32866 -0.31840 -0.30592 -0.29903 -0.29700 -0.29516 -0.29189 -0.23936 -0.22080 -0.20599 -0.20469 -0.19131 -0.02641 -0.01943 0.01150 0.04310 0.07757 0.09737 0.10301 0.10840 0.11079 0.11870 0.11991 0.12782 0.13211 0.14558 0.14865 0.15106 0.16265 0.16483 0.16608 0.17439 0.17823 0.18169 0.18769 0.19176 0.19305 0.19770 0.20965 0.21616 0.22067 0.23938 0.25030 0.25571 0.26135 0.26913 0.27761 0.28368 0.28408 0.29495 0.29683 0.31505 0.32565 0.32836 0.33138 0.33593 0.35711 0.36056 0.36787 0.36952 0.39281 0.39915 0.40314 0.40630 0.40807 0.41053 0.42274 0.42668 0.44277 0.44794 0.45805 0.46073 0.47005 0.49082 0.49209 0.53351 0.53735 0.55053 0.56684 0.57804 0.61066 0.62937 0.64364 0.65896 0.67996 0.70112 0.71328 0.71887 0.74948 0.78511 0.81216 0.81677 0.83223 0.85429 0.88403 0.89224 0.91886 0.93315 0.95175 0.96327 0.97609 0.98588 1.01283 1.01802 1.04515 1.05106 1.06770 1.08338 1.08708 1.09728 1.11358 1.12449 1.12865 1.13470 1.16849 1.18987 1.20111 1.21353 1.25840 1.27032 1.28629 1.29861 1.36369 1.45803 1.47798 1.50060 1.73081 22.31777 22.42901 22.51372 22.56596 22.60948 22.63522 22.63794 22.64609 22.66656 22.70883 22.71583 22.82446 31.49917 31.52815 41.57617</array>
                     <matrix cols="186"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">1.13241 0.85928 0.96752 0.83814 1.29860 1.06644 1.05929 0.42530 0.35816 0.24010 1.15923 0.83110 0.82458 0.73935 0.93303 1.17791 0.97791 0.12179 0.48236 0.16261 1.15918 0.83110 0.81885 0.77753 0.94113 1.14493 1.01814 0.14096 0.41051 0.25678 1.17440 0.81421 0.73408 0.54112 0.79030 0.86940 0.91201 0.00407 0.01504 0.17393 1.17434 0.81385 0.75334 0.40166 0.80212 0.94378 0.83681 0.00448 -0.01864 0.16664 1.17438 0.81387 0.76194 0.36147 0.91090 0.90490 0.77605 -0.09268 -0.15778 0.15699 1.17435 0.81391 0.75675 0.35396 0.91920 0.89539 0.78956 -0.12752 -0.15288 0.20162 1.17423 0.81430 0.72811 0.67067 0.92649 0.88206 0.91411 0.22981 0.14735 0.20100 1.17423 0.81429 0.72658 0.68364 0.90048 0.90362 0.91899 0.17965 0.19298 0.21338 1.17447 0.81430 0.79310 0.15074 0.85767 0.79663 0.84921 0.09394 0.12961 0.09122 1.17436 0.81404 0.75242 0.53444 0.90885 0.93514 0.78844 0.09626 0.19795 0.24323 1.17435 0.81404 0.75170 0.53510 0.90896 0.93325 0.79249 0.10726 0.18807 0.23675 1.17438 0.81411 0.75559 0.50538 0.92896 0.92007 0.77594 0.15458 -0.03251 0.23156 1.17414 0.81426 0.72112 0.73513 0.93141 0.88633 0.93818 0.23082 0.18038 0.24254 1.17415 0.81429 0.72192 0.72878 0.93615 0.89313 0.92079 0.27125 0.17772 0.22452 0.50300 0.24928 0.50258 0.22833 0.49931 0.21386 0.51324 0.26888 0.51475 0.28521 0.51199 0.23979 0.51191 0.24882 0.51324 0.26675 0.51520 0.28441 0.52024 0.24144 0.52072 0.24334 0.51992 0.25411 0.51037 0.26500 0.50020 0.21193 0.51611 0.26427 0.51270 0.24688 0.51352 0.26203 0.50981 0.24232</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6735 -1.4882 3.0582</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7905</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.2813 -85.8302 -92.3532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5813 -5.3273 -2.1484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5403 -0.0086 -6.5316 -0.5813 -5.3273 -2.1484</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.8257 -6.9723 0.1516 26.5300 -1.2858 -15.4134 -3.5599 -8.3157 -5.2117 -2.5327</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4126.2598 -1064.6385 -253.5295 42.4219 -2.6161 60.6043 55.1787 28.3083 52.4853 -887.1124 -782.9551 -228.9384 5.4807 8.9724 30.2239</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.173674"
                                 y3="0.57426"
                                 z3="-1.297845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.486134"
                                 y3="-0.250034"
                                 z3="0.457036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.151534"
                                 y3="-0.397845"
                                 z3="0.604024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.76754"
                                 y3="0.089723"
                                 z3="-0.200887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.22385"
                                 y3="-0.185725"
                                 z3="0.257484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.726629"
                                 y3="1.126144"
                                 z3="0.010558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.085623"
                                 y3="-1.324975"
                                 z3="0.230948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.160175"
                                 y3="1.564947"
                                 z3="0.055077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.861025"
                                 y3="-0.893358"
                                 z3="0.263082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.263143"
                                 y3="0.02341"
                                 z3="-0.160415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.103704"
                                 y3="1.264264"
                                 z3="-0.296353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.457081"
                                 y3="-1.137507"
                                 z3="-0.056606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.967515"
                                 y3="0.149883"
                                 z3="-0.331193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.843793"
                                 y3="2.353588"
                                 z3="0.094182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.537987"
                                 y3="-2.718144"
                                 z3="0.493167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.589338"
                                 y3="-0.035069"
                                 z3="-1.284229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.513163"
                                 y3="-0.47724"
                                 z3="1.453384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.328773"
                                 y3="-1.1251"
                                 z3="1.300912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.083411"
                                 y3="1.823301"
                                 z3="-0.495896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.34029"
                                 y3="1.746174"
                                 z3="1.132048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.353351"
                                 y3="2.23477"
                                 z3="-0.288263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.576141"
                                 y3="-1.937229"
                                 z3="0.042224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.813663"
                                 y3="-0.676187"
                                 z3="-0.251528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.044976"
                                 y3="-0.802769"
                                 z3="1.352167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.499436"
                                 y3="2.267798"
                                 z3="-0.492798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121794"
                                 y3="-2.009192"
                                 z3="-0.080244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.029824"
                                 y3="0.283442"
                                 z3="-0.563412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.169114"
                                 y3="2.303059"
                                 z3="0.969705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.197495"
                                 y3="2.430104"
                                 z3="-0.799141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.452908"
                                 y3="3.270209"
                                 z3="0.175205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.311603"
                                 y3="-3.481898"
                                 z3="0.307447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.201528"
                                 y3="-2.851998"
                                 z3="1.542735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.673748"
                                 y3="-2.942004"
                                 z3="-0.160373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.341286 0.000000 2.367882 2.343888 0.000000 2.857662 1.479965 3.736456 0.000000 2.957152 3.715903 1.434142 5.019955 0.000000 3.229281 4.454277 2.490429 5.595066 1.426450 0.000000 4.070298 4.701870 2.450230 6.037165 1.428723 2.487053 0.000000 3.425062 2.501628 4.497011 1.547891 5.665117 5.903304 6.884227 0.000000 4.264617 2.468115 4.747745 1.541891 6.125886 6.894878 6.960118 2.564708 0.000000 1.266961 1.397042 1.413328 2.505602 2.530515 3.191236 3.631190 3.288704 3.736921 0.000000 4.446915 5.840118 3.764287 6.971560 2.437838 1.417606 2.831730 7.278589 8.270745 4.541756 0.000000 5.090650 6.031023 3.742410 7.329533 2.447828 2.850104 1.413764 8.083213 8.327827 4.861997 2.439439 0.000000 5.248461 6.513895 4.259248 7.736386 2.826105 2.468086 2.456160 8.258993 8.909806 5.234972 1.410401 1.411847 0.000000 3.028848 4.242513 2.970016 5.145535 2.572784 1.514269 3.884929 5.065884 6.566288 3.151781 2.538965 4.363457 3.846414 0.000000 4.626096 4.720850 2.872379 6.042719 2.562689 3.879053 1.519731 7.141838 6.658089 3.973615 4.351366 2.546288 3.848084 5.134546 0.000000 2.491365 2.072504 3.938985 1.104970 5.056318 5.593246 6.013718 2.163250 2.178995 2.584099 6.889193 7.237020 7.618958 5.220953 6.053718 0.000000 3.235606 1.022283 2.510978 2.152097 3.934517 4.756934 4.833409 2.972952 2.665039 2.101796 6.135439 6.193532 6.751088 4.596756 4.728159 2.974591 0.000000 3.217953 2.476302 1.022725 3.944149 2.093276 3.310255 2.648411 4.844389 4.655331 2.080288 4.476853 4.021903 4.769427 3.864243 2.583609 4.301442 2.283534 0.000000 4.182017 3.457260 5.519667 2.196324 6.662230 6.864340 7.863523 1.105749 2.829442 4.236343 8.208604 9.049827 9.205798 5.980062 8.089863 2.511427 3.962115 5.876067 0.000000 4.159954 2.806846 4.735114 2.201951 5.954557 6.200781 7.178879 1.106865 2.827260 3.755957 7.595104 8.398066 8.585385 5.321732 7.408944 3.094374 2.895725 4.936091 1.791195 0.000000 2.920195 2.735285 4.240102 2.186415 5.206477 5.208123 6.521028 1.103408 3.515999 3.045559 6.529587 7.603151 7.612074 4.216207 7.004797 2.489941 3.330803 4.791897 1.790398 1.797236 0.000000 4.436231 2.717872 4.718313 2.195786 6.062508 7.007865 6.692501 3.526816 1.104356 3.855013 8.327317 8.073536 8.802814 6.912994 6.180271 2.520212 2.894619 4.503775 3.832556 3.848480 4.360047 0.000000 4.918119 3.428720 5.733163 2.185362 7.072923 7.757132 7.940556 2.801913 1.104312 4.604886 9.126160 9.284261 9.816322 7.322620 7.666220 2.534783 3.720162 5.718008 2.615421 3.154829 3.811582 1.791082 0.000000 4.889351 2.766668 4.966836 2.200083 6.393532 7.167654 7.237077 2.841020 1.108220 4.156049 8.566869 8.624481 9.217714 6.798729 6.909556 3.107866 2.554661 4.727483 3.211395 2.653704 3.844379 1.795204 1.782902 0.000000 5.035289 6.562676 4.651693 7.591980 3.429430 2.167853 3.928193 7.711278 8.970038 5.275406 1.096483 3.433389 2.175036 2.721093 5.447847 7.495351 6.890153 5.420732 8.594350 8.023311 6.855918 9.120496 9.770316 9.264948 0.000000 6.016541 6.859156 4.618008 8.164655 3.440519 3.946567 2.170481 9.021297 9.058367 5.756339 3.434927 1.096465 2.179077 5.459814 2.739977 8.050361 6.980083 4.743075 9.979808 9.336985 8.598388 8.699096 10.025944 9.356118 4.341679 0.000000 6.253588 7.603653 5.354767 8.806961 3.921662 3.456977 3.447656 9.299509 9.994842 6.311217 2.177906 2.179328 1.095566 4.716015 4.724278 8.655113 7.844919 5.845875 10.230017 9.633961 8.611679 9.877892 10.890334 10.312658 2.506939 2.512795 0.000000 3.151762 3.719066 2.744343 4.665445 2.795312 2.175073 4.169100 4.485989 6.001558 2.919816 3.360627 4.868422 4.555914 1.106474 5.226221 4.967194 3.893407 3.479922 5.474227 4.546559 3.740977 6.430996 6.794184 6.081051 3.637472 5.943196 5.482317 0.000000 2.360713 3.995370 3.176159 4.642929 3.002070 2.166605 4.327439 4.524099 6.145108 2.886799 3.171439 4.889183 4.430738 1.105252 5.474618 4.544502 4.568828 4.162530 5.324296 4.978829 3.592723 6.524500 6.788442 6.524040 3.320091 5.968608 5.292932 1.773629 0.000000 4.041899 5.290330 4.026504 6.124541 3.464493 2.167728 4.638874 5.867627 7.563647 4.246324 2.640323 4.847515 4.039322 1.103531 5.997392 6.203149 5.604180 4.874458 6.728103 6.066248 4.938326 7.967717 8.280048 7.758665 2.374728 5.921172 4.718120 1.792969 1.797550 0.000000 5.583596 5.786675 3.958079 7.069007 3.471378 4.654502 2.170078 8.210862 7.625556 5.028408 4.849542 2.634544 4.042244 6.021034 1.102857 7.016778 5.798233 3.676011 9.136560 8.500611 8.070122 7.063807 8.614199 7.898635 5.925399 2.365579 4.724924 6.204399 6.375403 6.807774 0.000000 5.044773 4.641962 2.955473 6.032046 2.959963 4.295220 2.198684 7.104252 6.498333 4.152504 4.893275 3.253443 4.491501 5.415201 1.110277 6.235320 4.409806 2.320017 8.094127 7.212738 7.069277 6.039023 7.560849 6.576813 5.969598 3.445627 5.377982 5.288559 5.864560 6.278116 1.776226 0.000000 4.131697 4.196754 2.781751 5.377550 2.841530 4.205663 2.182042 6.612552 5.916923 3.541924 4.859616 3.318723 4.520823 5.304432 1.106408 5.280835 4.340008 2.538019 7.481015 6.984979 6.559944 5.349014 6.872316 6.290303 5.936081 3.572896 5.435195 5.389101 5.430873 6.269871 1.786872 1.785282 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2475928 0.3059244 0.2579219</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7313 LenP2D= 23982.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 186 RedAO= T EigKep= 5.95D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-651.564950481787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.549366699080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015583782706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.830453487119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281086788039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.752187299081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078266188038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.927092224739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174904925657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.962883593650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035791368912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963256108172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372514521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963436074564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179966392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963446010270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009935706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963447136009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001125740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440395146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006740863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440744374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440664680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440830548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440839376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440840017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440840087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.963440840087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.963440840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.491346709923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.501873657401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208777377723e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.58411366e-01 -5.85486570e-01 1.20320352e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008073791 0.024432914 -0.056597469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004653276 0.010327259 -0.012710277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002655878 -0.006611663 -0.010265112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006142431 -0.007830635 -0.003535903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003714230 0.005549530 0.005300429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185087 0.002801383 -0.000587561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316924 -0.001633843 0.001217837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002357512 0.007198286 -0.005233391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005502 -0.004395684 -0.006558423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014115268 -0.026932348 0.060173381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582262 0.004073607 -0.002374202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003966939 -0.002271718 -0.000947620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012559430 -0.000462769 -0.003322187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011658277 0.008739623 -0.003603311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004520889 -0.009582421 -0.001054868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285128 -0.001166915 0.014668489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955420 -0.002548408 0.006192448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004713982 -0.000502329 0.001096901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005714977 0.000914006 -0.003590109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462286 -0.002649808 0.008431533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004052686 0.001987538 -0.001107648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002662406 -0.003314830 -0.001624764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004992872 0.002266471 -0.002645478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084739 0.001518895 0.008405583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001112174 0.004856005 -0.000790958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002178295 -0.005246609 -0.000255275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004657344 0.000283665 -0.001244574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211169 -0.000370010 0.004138450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986527 0.000415355 0.002058586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005757709 0.002751817 -0.000176138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507660 -0.000281287 -0.000196078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003055804 -0.002265799 0.006796285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824602 -0.000049278 -0.000058573</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060173381</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010335633</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973228157649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237717295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009559646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237522006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000195289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237775115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237789711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237790893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237791270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973237791282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.973237791</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486072921510e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.484933597773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.200599234883e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1993.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T20:39:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13250 0.85921 0.96994 0.86005 1.29753 1.06707 1.02287 0.43871 0.37405 0.25884 1.15914 0.83119 0.81980 0.71540 0.94649 1.18736 0.97965 0.11881 0.48652 0.17198 1.15911 0.83118 0.81384 0.75967 0.95160 1.11290 1.06022 0.14767 0.37404 0.30579 1.17438 0.81422 0.73546 0.52846 0.78028 0.87493 0.92332 -0.00277 0.01975 0.16447 1.17436 0.81389 0.75475 0.40062 0.79955 0.93926 0.83350 -0.02426 -0.04950 0.18654 1.17441 0.81391 0.75932 0.38155 0.90838 0.89422 0.77122 -0.08645 -0.16200 0.17978 1.17438 0.81395 0.75453 0.38420 0.91661 0.88248 0.78449 -0.12210 -0.13723 0.21807 1.17427 0.81432 0.72706 0.68028 0.92365 0.86727 0.91282 0.22832 0.13601 0.20506 1.17425 0.81431 0.72483 0.69692 0.89698 0.90205 0.90851 0.18336 0.19606 0.20628 1.17449 0.81436 0.79154 0.14271 0.84879 0.79711 0.84262 0.12322 0.12886 0.08366 1.17439 0.81406 0.75227 0.54735 0.90533 0.93072 0.77672 0.06966 0.19217 0.25088 1.17439 0.81407 0.75159 0.54694 0.90825 0.92611 0.78069 0.09900 0.17076 0.24983 1.17440 0.81415 0.75440 0.51675 0.92912 0.91004 0.76968 0.14610 -0.01722 0.24053 1.17418 0.81428 0.72140 0.73903 0.92161 0.87891 0.93669 0.21312 0.18591 0.24388 1.17420 0.81431 0.72107 0.73591 0.93261 0.88227 0.91402 0.27808 0.17393 0.21871 0.51244 0.24103 0.49800 0.22241 0.49810 0.21112 0.50985 0.28017 0.50992 0.29713 0.50896 0.23844 0.50981 0.25782 0.50950 0.26836 0.50997 0.29282 0.51669 0.25350 0.51697 0.25379 0.51637 0.26033 0.50850 0.27460 0.50179 0.21245 0.51258 0.27203 0.51125 0.25100 0.50942 0.27437 0.50694 0.24627</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.280762 -0.416340 -0.516019 -0.012490 0.171276 0.365657 0.330603 -0.669066 -0.703548 0.252649 -0.413572 -0.421623 -0.237965 -0.829012 -0.845094 0.246527 0.279590 0.290781 0.209977 0.192954 0.252599 0.232377 0.222147 0.197204 0.229817 0.229235 0.223301 0.216904 0.285759 0.215396 0.237750 0.216209 0.246783</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.90555589e-01 -7.09179286e-01 1.36130708e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7552 -1.8026 3.4601</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2781</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.8831 -85.0780 -94.5242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8496 -5.3136 -1.7116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2786 1.0838 -8.3624 0.8496 -5.3136 -1.7116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.5166 -7.4367 4.9106 27.1699 -3.7737 -11.3216 -3.6918 -7.7300 -2.2550 -2.3708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4187.5218 -1095.0387 -246.6929 91.8049 11.6595 106.3366 58.9971 17.5799 61.7329 -907.9531 -814.1813 -232.0216 9.8357 10.1077 42.4588</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-651.9732378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.27E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.445E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4114778,0.8057806,-6.2172584,0.6316448,-3.9505185,-1.2725698</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6905556 -0.7091793 1.3613071</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1736743"
                        y3="0.57426045"
                        z3="-1.2978454">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003058 0.000028053 -0.000057685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000046213 -0.000047431 -0.000035380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026503 -0.000011118 -0.000059385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001731 0.000003975 0.000024199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041112 -0.000027672 0.000034165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032758 -0.000009859 -0.000003295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026243 0.000020379 0.000006333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002084 0.000027245 0.000006324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021682 -0.000012574 0.000005088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000069953 -0.000034493 0.000130714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017107 -0.000001195 -0.000017319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008495 0.000010170 -0.000032266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000035511 -0.000008473 0.000014096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026349 0.000027058 0.000011837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004216 -0.000019460 0.000012740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010803 0.000001802 -0.000027433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008087 0.000039499 0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005304 0.000008333 -0.000001483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013768 -0.000007302 0.000014213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004939 0.000002111 -0.000016012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007076 -0.000012561 0.000001651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004037 0.000022835 0.000009970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012560 0.000007489 0.000011997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004302 -0.000002307 -0.000013895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004592 -0.000013697 -0.000001626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007302 0.000008100 0.000002222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010731 -0.000004282 -0.000000287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000025577 -0.000009551 -0.000011455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000019087 -0.000012257 -0.000008164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000146 -0.000011184 -0.000003105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001863 0.000012565 0.000015203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009122 0.000013947 -0.000023974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010606 0.000011855 0.000001522</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4861341"
                        y3="-0.25003398"
                        z3="0.45703579"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.15153364"
                        y3="-0.39784474"
                        z3="0.60402354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.76753956"
                        y3="0.08972326"
                        z3="-0.20088732"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22384987"
                        y3="-0.18572478"
                        z3="0.25748413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72662909"
                        y3="1.12614399"
                        z3="0.01055813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.085623"
                        y3="-1.32497516"
                        z3="0.23094762"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.16017531"
                        y3="1.56494747"
                        z3="0.05507705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86102535"
                        y3="-0.89335841"
                        z3="0.26308187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2631425"
                        y3="0.02341022"
                        z3="-0.16041452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.10370389"
                        y3="1.26426448"
                        z3="-0.29635344"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4570811"
                        y3="-1.13750705"
                        z3="-0.05660633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96751485"
                        y3="0.14988258"
                        z3="-0.33119283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.84379259"
                        y3="2.35358769"
                        z3="0.0941825"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53798744"
                        y3="-2.71814425"
                        z3="0.49316681"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.58933829"
                        y3="-0.03506934"
                        z3="-1.28422888"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.51316299"
                        y3="-0.47724013"
                        z3="1.45338427"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.328773"
                        y3="-1.12509971"
                        z3="1.30091189"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.08341079"
                        y3="1.82330148"
                        z3="-0.49589582"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.34028989"
                        y3="1.74617427"
                        z3="1.13204805"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35335109"
                        y3="2.23476959"
                        z3="-0.28826327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5761413"
                        y3="-1.93722888"
                        z3="0.04222356"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.8136632"
                        y3="-0.67618741"
                        z3="-0.25152773"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.04497643"
                        y3="-0.80276883"
                        z3="1.35216718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49943611"
                        y3="2.26779846"
                        z3="-0.49279842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12179441"
                        y3="-2.0091916"
                        z3="-0.08024446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.02982422"
                        y3="0.28344201"
                        z3="-0.56341222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.16911378"
                        y3="2.30305867"
                        z3="0.96970462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.19749493"
                        y3="2.43010404"
                        z3="-0.79914101"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.45290773"
                        y3="3.27020854"
                        z3="0.17520455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.31160326"
                        y3="-3.48189823"
                        z3="0.30744723"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.20152783"
                        y3="-2.85199804"
                        z3="1.54273505"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.6737476"
                        y3="-2.94200363"
                        z3="-0.16037319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.17367"
                        y3="0.57426"
                        z3="-1.29785"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.48613"
                        y3="-0.25003"
                        z3="0.45704"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.15153"
                        y3="-0.39785"
                        z3="0.60402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.76754"
                        y3="0.08972"
                        z3="-0.20089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22385"
                        y3="-0.18573"
                        z3="0.25748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72663"
                        y3="1.12614"
                        z3="0.01056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.08562"
                        y3="-1.32498"
                        z3="0.23095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.16017"
                        y3="1.56495"
                        z3="0.05508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86103"
                        y3="-0.89336"
                        z3="0.26308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26314"
                        y3="0.02341"
                        z3="-0.16042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1037"
                        y3="1.26426"
                        z3="-0.29635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.45708"
                        y3="-1.13751"
                        z3="-0.05661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96752"
                        y3="0.14988"
                        z3="-0.33119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.84379"
                        y3="2.35359"
                        z3="0.09418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53799"
                        y3="-2.71814"
                        z3="0.49317"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.58934"
                        y3="-0.03507"
                        z3="-1.28423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.51316"
                        y3="-0.47724"
                        z3="1.45338"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.32877"
                        y3="-1.1251"
                        z3="1.30091"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.08341"
                        y3="1.8233"
                        z3="-0.4959"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.34029"
                        y3="1.74617"
                        z3="1.13205"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35335"
                        y3="2.23477"
                        z3="-0.28826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57614"
                        y3="-1.93723"
                        z3="0.04222"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.81366"
                        y3="-0.67619"
                        z3="-0.25153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.04498"
                        y3="-0.80277"
                        z3="1.35217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49944"
                        y3="2.2678"
                        z3="-0.4928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12179"
                        y3="-2.00919"
                        z3="-0.08024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.02982"
                        y3="0.28344"
                        z3="-0.56341"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.16911"
                        y3="2.30306"
                        z3="0.96971"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1975"
                        y3="2.4301"
                        z3="-0.79914"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.45291"
                        y3="3.27021"
                        z3="0.17521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3116"
                        y3="-3.4819"
                        z3="0.30745"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.20153"
                        y3="-2.8520"
                        z3="1.54274"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.67375"
                        y3="-2.9420"
                        z3="-0.16037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C12H18N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26014.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000295068-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000220 0.000051 0.038737 0.016836</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.118310e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">983.7538644646</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.173674"
                                 y3="0.57426"
                                 z3="-1.297845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.486134"
                                 y3="-0.250034"
                                 z3="0.457036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.151534"
                                 y3="-0.397845"
                                 z3="0.604024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.76754"
                                 y3="0.089723"
                                 z3="-0.200887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.22385"
                                 y3="-0.185725"
                                 z3="0.257484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.726629"
                                 y3="1.126144"
                                 z3="0.010558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.085623"
                                 y3="-1.324975"
                                 z3="0.230948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.160175"
                                 y3="1.564947"
                                 z3="0.055077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.861025"
                                 y3="-0.893358"
                                 z3="0.263082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.263143"
                                 y3="0.02341"
                                 z3="-0.160415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.103704"
                                 y3="1.264264"
                                 z3="-0.296353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.457081"
                                 y3="-1.137507"
                                 z3="-0.056606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.967515"
                                 y3="0.149883"
                                 z3="-0.331193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.843793"
                                 y3="2.353588"
                                 z3="0.094182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.537987"
                                 y3="-2.718144"
                                 z3="0.493167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.589338"
                                 y3="-0.035069"
                                 z3="-1.284229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.513163"
                                 y3="-0.47724"
                                 z3="1.453384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.328773"
                                 y3="-1.1251"
                                 z3="1.300912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.083411"
                                 y3="1.823301"
                                 z3="-0.495896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.34029"
                                 y3="1.746174"
                                 z3="1.132048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.353351"
                                 y3="2.23477"
                                 z3="-0.288263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.576141"
                                 y3="-1.937229"
                                 z3="0.042224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.813663"
                                 y3="-0.676187"
                                 z3="-0.251528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.044976"
                                 y3="-0.802769"
                                 z3="1.352167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.499436"
                                 y3="2.267798"
                                 z3="-0.492798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121794"
                                 y3="-2.009192"
                                 z3="-0.080244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.029824"
                                 y3="0.283442"
                                 z3="-0.563412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.169114"
                                 y3="2.303059"
                                 z3="0.969705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.197495"
                                 y3="2.430104"
                                 z3="-0.799141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.452908"
                                 y3="3.270209"
                                 z3="0.175205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.311603"
                                 y3="-3.481898"
                                 z3="0.307447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.201528"
                                 y3="-2.851998"
                                 z3="1.542735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.673748"
                                 y3="-2.942004"
                                 z3="-0.160373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.341286 0.000000 2.367882 2.343888 0.000000 2.857662 1.479966 3.736456 0.000000 2.957152 3.715903 1.434143 5.019955 0.000000 3.229280 4.454277 2.490430 5.595067 1.426450 0.000000 4.070297 4.701869 2.450230 6.037166 1.428722 2.487053 0.000000 3.425062 2.501628 4.497010 1.547891 5.665117 5.903303 6.884226 0.000000 4.264616 2.468115 4.747745 1.541890 6.125886 6.894878 6.960118 2.564707 0.000000 1.266960 1.397041 1.413328 2.505602 2.530516 3.191237 3.631190 3.288703 3.736920 0.000000 4.446915 5.840118 3.764287 6.971560 2.437838 1.417606 2.831730 7.278589 8.270744 4.541756 0.000000 5.090650 6.031023 3.742410 7.329533 2.447828 2.850104 1.413764 8.083212 8.327827 4.861997 2.439438 0.000000 5.248460 6.513895 4.259249 7.736386 2.826105 2.468086 2.456161 8.258992 8.909805 5.234973 1.410400 1.411848 0.000000 3.028848 4.242514 2.970017 5.145536 2.572785 1.514269 3.884929 5.065884 6.566288 3.151782 2.538965 4.363457 3.846414 0.000000 4.626095 4.720850 2.872378 6.042718 2.562689 3.879052 1.519732 7.141837 6.658088 3.973615 4.351366 2.546289 3.848085 5.134546 0.000000 2.491365 2.072504 3.938985 1.104970 5.056318 5.593245 6.013718 2.163249 2.178995 2.584098 6.889193 7.237019 7.618957 5.220953 6.053717 0.000000 3.235606 1.022283 2.510977 2.152097 3.934517 4.756934 4.833408 2.972951 2.665038 2.101796 6.135439 6.193532 6.751088 4.596757 4.728159 2.974591 0.000000 3.217953 2.476302 1.022725 3.944149 2.093276 3.310255 2.648411 4.844388 4.655331 2.080288 4.476853 4.021902 4.769428 3.864244 2.583609 4.301442 2.283535 0.000000 4.182017 3.457260 5.519667 2.196324 6.662230 6.864340 7.863523 1.105750 2.829442 4.236343 8.208605 9.049827 9.205798 5.980062 8.089863 2.511426 3.962115 5.876068 0.000000 4.159954 2.806846 4.735114 2.201951 5.954557 6.200781 7.178878 1.106865 2.827259 3.755957 7.595105 8.398066 8.585385 5.321732 7.408944 3.094374 2.895724 4.936091 1.791195 0.000000 2.920195 2.735286 4.240103 2.186416 5.206477 5.208123 6.521028 1.103408 3.515999 3.045559 6.529587 7.603151 7.612074 4.216207 7.004797 2.489941 3.330803 4.791897 1.790398 1.797236 0.000000 4.436231 2.717871 4.718312 2.195785 6.062508 7.007865 6.692501 3.526816 1.104357 3.855013 8.327317 8.073536 8.802814 6.912995 6.180270 2.520212 2.894619 4.503774 3.832556 3.848480 4.360047 0.000000 4.918119 3.428720 5.733162 2.185361 7.072923 7.757132 7.940556 2.801912 1.104312 4.604885 9.126160 9.284261 9.816322 7.322621 7.666219 2.534783 3.720162 5.718008 2.615420 3.154829 3.811582 1.791083 0.000000 4.889351 2.766667 4.966836 2.200082 6.393532 7.167653 7.237076 2.841020 1.108220 4.156048 8.566868 8.624481 9.217713 6.798729 6.909555 3.107866 2.554661 4.727483 3.211395 2.653704 3.844379 1.795204 1.782902 0.000000 5.035288 6.562676 4.651694 7.591980 3.429430 2.167853 3.928192 7.711278 8.970037 5.275407 1.096483 3.433389 2.175035 2.721093 5.447846 7.495350 6.890153 5.420732 8.594350 8.023311 6.855918 9.120496 9.770316 9.264948 0.000000 6.016540 6.859156 4.618008 8.164655 3.440519 3.946567 2.170481 9.021297 9.058366 5.756340 3.434927 1.096466 2.179078 5.459814 2.739977 8.050360 6.980082 4.743075 9.979808 9.336985 8.598388 8.699095 10.025944 9.356117 4.341679 0.000000 6.253587 7.603653 5.354767 8.806961 3.921661 3.456976 3.447656 9.299509 9.994841 6.311217 2.177905 2.179328 1.095566 4.716014 4.724278 8.655113 7.844919 5.845875 10.230017 9.633961 8.611679 9.877891 10.890334 10.312657 2.506939 2.512795 0.000000 3.151763 3.719066 2.744343 4.665446 2.795313 2.175074 4.169101 4.485989 6.001558 2.919817 3.360627 4.868422 4.555914 1.106474 5.226221 4.967195 3.893407 3.479923 5.474228 4.546559 3.740977 6.430996 6.794184 6.081051 3.637472 5.943196 5.482317 0.000000 2.360713 3.995370 3.176159 4.642929 3.002070 2.166604 4.327439 4.524099 6.145107 2.886799 3.171440 4.889183 4.430737 1.105252 5.474617 4.544501 4.568828 4.162530 5.324297 4.978830 3.592723 6.524499 6.788442 6.524040 3.320091 5.968608 5.292932 1.773630 0.000000 4.041899 5.290330 4.026505 6.124542 3.464494 2.167728 4.638874 5.867627 7.563647 4.246325 2.640324 4.847515 4.039322 1.103531 5.997392 6.203149 5.604180 4.874458 6.728104 6.066249 4.938326 7.967718 8.280048 7.758665 2.374728 5.921172 4.718120 1.792969 1.797551 0.000000 5.583595 5.786675 3.958078 7.069007 3.471377 4.654502 2.170077 8.210861 7.625556 5.028408 4.849541 2.634544 4.042244 6.021034 1.102857 7.016778 5.798233 3.676011 9.136560 8.500611 8.070122 7.063807 8.614198 7.898634 5.925398 2.365578 4.724924 6.204399 6.375403 6.807775 0.000000 5.044772 4.641962 2.955473 6.032046 2.959963 4.295220 2.198683 7.104251 6.498333 4.152505 4.893274 3.253443 4.491501 5.415201 1.110277 6.235320 4.409806 2.320016 8.094127 7.212738 7.069278 6.039023 7.560849 6.576813 5.969597 3.445626 5.377982 5.288559 5.864560 6.278117 1.776225 0.000000 4.131697 4.196755 2.781751 5.377550 2.841530 4.205663 2.182042 6.612552 5.916923 3.541924 4.859616 3.318723 4.520824 5.304433 1.106407 5.280836 4.340009 2.538019 7.481015 6.984980 6.559944 5.349014 6.872317 6.290303 5.936081 3.572895 5.435195 5.389102 5.430873 6.269872 1.786872 1.785281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.007678"
                                 y3="-0.699011"
                                 z3="1.24254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.287079"
                                 y3="0.469861"
                                 z3="-0.331783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.050237"
                                 y3="0.498671"
                                 z3="-0.504812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.579182"
                                 y3="0.107809"
                                 z3="0.292465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.413716"
                                 y3="0.152221"
                                 z3="-0.226133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.836178"
                                 y3="-1.209976"
                                 z3="-0.199558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.345513"
                                 y3="1.219112"
                                 z3="-0.039735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.066663"
                                 y3="-1.282064"
                                 z3="-0.183541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.614405"
                                 y3="1.215761"
                                 z3="0.012856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.076235"
                                 y3="0.02925"
                                 z3="0.208072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.205505"
                                 y3="-1.477324"
                                 z3="0.051588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.705904"
                                 y3="0.906527"
                                 z3="0.184666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.137877"
                                 y3="-0.43638"
                                 z3="0.242231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.877135"
                                 y3="-2.353491"
                                 z3="-0.455723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8832"
                                 y3="2.666548"
                                 z3="-0.067647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.38035"
                                 y3="0.048677"
                                 z3="1.377789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.311909"
                                 y3="0.853074"
                                 z3="-1.279197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.089491"
                                 y3="1.336349"
                                 z3="-1.07467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.997523"
                                 y3="-1.568462"
                                 z3="0.340062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.270868"
                                 y3="-1.279446"
                                 z3="-1.271403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.299332"
                                 y3="-2.044982"
                                 z3="0.032487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.261939"
                                 y3="2.192525"
                                 z3="0.388757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.572465"
                                 y3="0.97747"
                                 z3="0.507674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.816899"
                                 y3="1.309856"
                                 z3="-1.072636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.539867"
                                 y3="-2.52122"
                                 z3="0.079133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.424225"
                                 y3="1.7220"
                                 z3="0.330462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.19246"
                                 y3="-0.668521"
                                 z3="0.427244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.196363"
                                 y3="-2.124652"
                                 z3="-1.297428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.238215"
                                 y3="-2.53147"
                                 z3="0.428408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.426523"
                                 y3="-3.280629"
                                 z3="-0.693142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.705401"
                                 y3="3.343462"
                                 z3="0.218826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.543069"
                                 y3="2.984749"
                                 z3="-1.075503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.042712"
                                 y3="2.835636"
                                 z3="0.631729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H18N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-9(3)6-5-7-10(11)4/h5-8,13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2475929 0.3059244 0.2579219</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7313 LenP2D= 23982.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 186 RedAO= T EigKep= 5.95D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-651.584324165308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.509152217097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075171948211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.822311674904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313159457808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.759151713288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063159961617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.928353327957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169201614670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.972568182584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044214854626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973184509893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616327309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973345976828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161466935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973353236165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007259337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272543593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080692572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973271831892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000711701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272872889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001040997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272880084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272903722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272904623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272904759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.973272904765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.973272905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486071196288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.484933061863e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.200598804865e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   939524096 MDV=   788167013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167013 LenY=   788131976</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523576 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=154511341.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 3.06D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 6.77D+01 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.00D-01 4.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.36D-05 5.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 5.12D-09 8.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 4.12D-13 5.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.89D-16 1.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 150.24 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">204.440 -1.502 152.427 7.923 -3.418 93.860</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.555 -5.263 275.568 21.338 -21.451 172.312</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1811.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T20:47:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.72118 -14.02454 -14.01655 -10.01950 -9.94016 -9.93744 -9.91032 -9.90668 -9.89693 -9.89458 -9.89425 -9.89356 -9.89192 -9.88232 -9.87357 -0.95010 -0.85380 -0.83328 -0.76435 -0.70581 -0.70357 -0.67140 -0.62536 -0.62160 -0.60520 -0.56985 -0.53448 -0.52750 -0.51621 -0.49375 -0.46477 -0.42554 -0.41809 -0.40634 -0.39936 -0.38115 -0.37694 -0.36917 -0.35742 -0.35569 -0.35142 -0.34980 -0.34427 -0.34175 -0.33051 -0.32160 -0.30765 -0.29901 -0.29746 -0.29563 -0.29166 -0.24423 -0.21390 -0.20514 -0.20125 -0.18688</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.03004 -0.02266 0.01043 0.03882 0.07532 0.09181 0.09989 0.10391 0.10908 0.11568 0.11901 0.12387 0.13105 0.14381 0.14771 0.14988 0.15833 0.15880 0.16228 0.17107 0.17526 0.17837 0.18440 0.18480 0.19164 0.19387 0.20839 0.21410 0.21808 0.23968 0.24487 0.25058 0.25396 0.26803 0.27688 0.27948 0.28524 0.29472 0.29754 0.31420 0.32200 0.32357 0.32838 0.33565 0.34704 0.35688 0.36222 0.37208 0.38328 0.38939 0.39109 0.39578 0.40278 0.40803 0.42025 0.42264 0.43390 0.44340 0.45084 0.45536 0.46071 0.48216 0.48539 0.51441 0.53475 0.54033 0.56272 0.57422 0.61050 0.63194 0.63891 0.64120 0.68126 0.69236 0.69790 0.70647 0.73805 0.78713 0.79764 0.81331 0.83932 0.84592 0.87308 0.88221 0.91090 0.93767 0.94527 0.96015 0.96898 0.97085 1.01401 1.01949 1.03920 1.06302 1.07268 1.08250 1.09389 1.09907 1.10895 1.12094 1.12441 1.13790 1.15586 1.17696 1.19118 1.21478 1.24973 1.26587 1.28752 1.29540 1.34520 1.44899 1.47207 1.49189 1.73169 22.31485 22.41922 22.51165 22.56386 22.60393 22.62820 22.62841 22.63675 22.65676 22.69385 22.70345 22.80455 31.49568 31.52518 41.57966</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.280737 -0.416203 -0.515994 -0.012544 0.171459 0.365849 0.330453 -0.668999 -0.703522 0.252324 -0.413621 -0.421832 -0.237939 -0.828964 -0.845082 0.246518 0.279612 0.290813 0.209964 0.192949 0.252573 0.232378 0.222157 0.197212 0.229835 0.229269 0.223280 0.216901 0.285747 0.215377 0.237762 0.216221 0.246788</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.280737 -0.136590 -0.225182 0.233974 0.171459 0.365849 0.330453 -0.013514 -0.051775 0.252324 -0.183786 -0.192563 -0.014660 -0.110941 -0.144312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.61138455e-01 9.55830676e-01 -1.21730548e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04440328e+02 -1.50246016e+00 1.52427231e+02 7.92335514e+00 -3.41814171e+00 9.38595916e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0003 0.0004 0.0005 3.0308 4.2954 10.3338 30.9532 42.4479 61.8605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">30.6821 42.4419 61.8187 80.7860 102.3416 137.6594 181.4112 184.8612 207.0554 213.1691 230.1597 232.4449 256.1280 292.4779 315.9662 317.5615 348.9819 398.8284 432.2515 454.7808 471.6509 508.7071 515.3148 527.0248 534.7020 559.7889 678.5823 690.8505 725.6468 768.7228 775.7530 818.1805 864.1714 897.4662 912.9832 919.2488 937.0497 949.1736 970.1879 986.6133 1025.3664 1038.7206 1045.0211 1053.0377 1099.6474 1141.9332 1146.3599 1175.8961 1179.8299 1216.1042 1236.8557 1260.7269 1283.7745 1307.5480 1348.2992 1368.6560 1374.8221 1393.4013 1395.9450 1398.0617 1431.4295 1448.8800 1456.7290 1458.4658 1464.6427 1466.4445 1471.7389 1473.0290 1484.5094 1486.0192 1489.8451 1496.4053 1603.9946 1607.0804 1641.6891 2953.1424 2972.7439 2976.0407 2976.8167 3031.4344 3032.1009 3057.8280 3065.4521 3077.8930 3084.6060 3086.2346 3090.4451 3094.3461 3119.3122 3128.8124 3155.6221 3514.7830 3531.3287</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.0738 3.3392 3.8902 4.6050 3.7853 3.7877 1.1474 1.6234 1.6456 1.0518 2.8380 2.1840 1.2058 3.2709 3.1423 2.7400 1.8258 2.5549 1.8815 2.7249 2.8601 2.2817 3.0583 2.3095 4.1517 2.9893 5.2274 6.3405 4.9143 4.3090 1.2829 3.4804 2.9013 1.3106 2.1894 1.3663 1.6902 1.9096 1.3414 1.5961 2.9218 1.6683 1.7483 1.5784 1.6601 2.1708 1.9617 1.1686 2.2007 2.1411 3.6139 1.7116 2.4203 1.5254 1.3009 4.9760 1.2217 1.2307 1.2643 1.2534 1.7683 1.6598 1.6808 1.1855 1.1025 1.0485 1.2101 1.2875 1.2016 1.0573 1.2852 1.4622 6.3543 6.0151 5.3649 1.0433 1.0376 1.0363 1.0367 1.0852 1.0911 1.0969 1.0978 1.0976 1.0997 1.0975 1.1002 1.1000 1.0856 1.0918 1.0994 1.0755 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0017 0.0035 0.0088 0.0177 0.0234 0.0423 0.0222 0.0327 0.0416 0.0282 0.0886 0.0695 0.0466 0.1649 0.1848 0.1628 0.1310 0.2394 0.2071 0.3321 0.3749 0.3479 0.4785 0.3780 0.6994 0.5519 1.4182 1.7830 1.5246 1.5002 0.4549 1.3727 1.2765 0.6220 1.0752 0.6803 0.8744 1.0137 0.7439 0.9154 1.8099 1.0606 1.1249 1.0312 1.1827 1.6678 1.5189 0.9521 1.8049 1.8657 3.2573 1.6028 2.3502 1.5365 1.3933 5.4919 1.3605 1.4079 1.4516 1.4435 2.1348 2.0529 2.1015 1.4858 1.3935 1.3285 1.5444 1.6460 1.5602 1.3756 1.6808 1.9291 9.6321 9.1531 8.5191 5.3607 5.4026 5.4079 5.4128 5.8757 5.9104 6.0427 6.0782 6.1262 6.1646 6.1589 6.1909 6.2054 6.2234 6.2975 6.4503 7.8282 7.9102</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.1320 0.6606 0.3830 6.2608 3.9453 3.0664 1.9282 3.8306 5.7422 0.0529 5.8158 2.5261 2.6014 9.0203 1.5459 2.3648 11.2982 9.4642 27.1815 2.2441 20.6457 56.0739 3.4168 75.9408 3.5636 30.8116 3.9517 12.2129 25.4895 6.4069 50.2579 2.9265 0.5931 0.2514 4.2977 3.7588 2.3997 2.9032 0.1912 5.8653 3.7482 7.1993 2.4502 8.6248 24.8847 32.0826 8.2185 3.9382 55.0712 278.9513 21.7153 7.6621 28.1791 21.3756 6.5728 49.3131 25.7892 36.1901 30.1802 7.6092 21.6925 28.7889 121.0464 41.6576 17.3861 5.3031 124.4997 182.3318 153.0373 22.8369 18.1976 135.5955 7.0924 1.7699 145.2208 40.2100 24.4550 20.4339 41.8022 0.3860 21.8394 12.4029 6.7112 76.8595 22.3078 22.2812 21.5980 40.1378 0.4385 28.3293 35.3501 11.2662 15.0330</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">-0.01 0.07 0.04 0.00 0.04 0.01 0.00 0.08 0.05 0.00 0.01 -0.01 0.00 0.03 0.02 -0.05 0.02 -0.03 0.03 0.00 0.03 0.14 -0.10 0.14 -0.08 -0.12 -0.20 0.00 0.06 0.03 -0.05 -0.03 -0.07 0.03 -0.05 -0.01 -0.01 -0.07 -0.06 -0.09 0.05 -0.04 0.08 0.01 0.08 -0.06 0.16 0.01 0.01 0.01 0.00 0.01 0.09 0.07 0.14 -0.11 0.13 0.20 -0.25 0.13 0.20 0.00 0.28 -0.18 -0.04 -0.30 -0.09 -0.14 -0.22 -0.03 -0.27 -0.22 -0.08 -0.04 -0.11 0.06 -0.08 0.00 -0.02 -0.11 -0.09 -0.10 0.10 -0.02 -0.07 0.04 -0.03 -0.12 0.04 -0.08 0.10 -0.02 0.09 0.06 0.05 0.10 0.10 0.02 0.10 0.02 -0.04 -0.08 0.00 -0.02 -0.05 0.00 -0.07 -0.11 0.02 0.09 0.05 0.00 -0.03 -0.05 0.04 -0.02 -0.06 -0.04 -0.01 0.03 -0.03 0.03 0.27 0.04 0.08 -0.07 0.01 -0.04 -0.08 0.03 0.01 0.01 -0.05 0.03 0.11 -0.01 0.04 0.10 0.07 -0.03 -0.13 -0.09 -0.02 0.05 0.05 0.24 0.05 -0.03 -0.02 -0.04 0.00 -0.07 -0.11 -0.02 0.13 0.34 -0.07 -0.12 0.28 -0.05 0.05 0.36 0.08 0.12 -0.23 0.05 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,15,13,11,12,4,6,7,5,10,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s4;s4;s1s2s3;s6;s7;s11s12;s6;s7;s4;s2;s3;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
